Record Information |
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Version | 1.0 |
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Created at | 2022-09-04 09:09:31 UTC |
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Updated at | 2022-09-04 09:09:31 UTC |
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NP-MRD ID | NP0192038 |
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Secondary Accession Numbers | None |
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Natural Product Identification |
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Common Name | 3,7'-dihydroxy-7a-methyl-10'-methylidene-2',11'-dioxo-hexahydro-3'-oxaspiro[2-benzofuran-4,5'-tricyclo[7.2.1.0¹,⁶]dodecan]-7-yl acetate |
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Description | 3,7'-Dihydroxy-7a-methyl-10'-methylidene-2',11'-dioxo-hexahydro-1H-3'-oxaspiro[2-benzofuran-4,5'-tricyclo[7.2.1.0¹,⁶]Dodecane]-7-yl acetate belongs to the class of organic compounds known as diterpene lactones. These are diterpenoids containing a lactone moiety. 3,7'-dihydroxy-7a-methyl-10'-methylidene-2',11'-dioxo-hexahydro-3'-oxaspiro[2-benzofuran-4,5'-tricyclo[7.2.1.0¹,⁶]dodecan]-7-yl acetate is found in Isodon trichocarpus. 3,7'-Dihydroxy-7a-methyl-10'-methylidene-2',11'-dioxo-hexahydro-1H-3'-oxaspiro[2-benzofuran-4,5'-tricyclo[7.2.1.0¹,⁶]Dodecane]-7-yl acetate is an extremely weak basic (essentially neutral) compound (based on its pKa). |
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Structure | CC(=O)OC1CCC2(COC(=O)C34CC(CC(O)C23)C(=C)C4=O)C2C(O)OCC12C InChI=1S/C22H28O8/c1-10-12-6-13(24)15-21(9-29-19(27)22(15,7-12)17(10)25)5-4-14(30-11(2)23)20(3)8-28-18(26)16(20)21/h12-16,18,24,26H,1,4-9H2,2-3H3 |
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Synonyms | Value | Source |
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3,7'-Dihydroxy-7a-methyl-10'-methylidene-2',11'-dioxo-hexahydro-1H-3'-oxaspiro[2-benzofuran-4,5'-tricyclo[7.2.1.0,]dodecane]-7-yl acetic acid | Generator | 3,7'-Dihydroxy-7a-methyl-10'-methylidene-2',11'-dioxo-hexahydro-1H-3'-oxaspiro[2-benzofuran-4,5'-tricyclo[7.2.1.0¹,⁶]dodecane]-7-yl acetic acid | Generator |
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Chemical Formula | C22H28O8 |
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Average Mass | 420.4580 Da |
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Monoisotopic Mass | 420.17842 Da |
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IUPAC Name | 3,7'-dihydroxy-7a-methyl-10'-methylidene-2',11'-dioxo-hexahydro-1H-3'-oxaspiro[2-benzofuran-4,5'-tricyclo[7.2.1.0¹,⁶]dodecane]-7-yl acetate |
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Traditional Name | 3,7'-dihydroxy-7a-methyl-10'-methylidene-2',11'-dioxo-hexahydro-3'-oxaspiro[2-benzofuran-4,5'-tricyclo[7.2.1.0¹,⁶]dodecane]-7-yl acetate |
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CAS Registry Number | Not Available |
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SMILES | CC(=O)OC1CCC2(COC(=O)C34CC(CC(O)C23)C(=C)C4=O)C2C(O)OCC12C |
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InChI Identifier | InChI=1S/C22H28O8/c1-10-12-6-13(24)15-21(9-29-19(27)22(15,7-12)17(10)25)5-4-14(30-11(2)23)20(3)8-28-18(26)16(20)21/h12-16,18,24,26H,1,4-9H2,2-3H3 |
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InChI Key | SEHPAYZBNFCEKJ-UHFFFAOYSA-N |
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Experimental Spectra |
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| Not Available | Predicted Spectra |
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| Spectrum Type | Description | Depositor ID | Depositor Organization | Depositor | Deposition Date | View |
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1D NMR | 13C NMR Spectrum (1D, 25 MHz, H2O, predicted) | Wishart Lab | Wishart Lab | David Wishart | 2021-06-20 | View Spectrum | 1D NMR | 1H NMR Spectrum (1D, 100 MHz, H2O, predicted) | Wishart Lab | Wishart Lab | David Wishart | 2021-06-20 | View Spectrum | 1D NMR | 13C NMR Spectrum (1D, 252 MHz, H2O, predicted) | Wishart Lab | Wishart Lab | David Wishart | 2021-06-20 | View Spectrum | 1D NMR | 1H NMR Spectrum (1D, 1000 MHz, H2O, predicted) | Wishart Lab | Wishart Lab | David Wishart | 2021-06-20 | View Spectrum | 1D NMR | 13C NMR Spectrum (1D, 50 MHz, H2O, predicted) | Wishart Lab | Wishart Lab | David Wishart | 2021-06-20 | View Spectrum | 1D NMR | 1H NMR Spectrum (1D, 200 MHz, H2O, predicted) | Wishart Lab | Wishart Lab | David Wishart | 2021-06-20 | View Spectrum | 1D NMR | 13C NMR Spectrum (1D, 75 MHz, H2O, predicted) | Wishart Lab | Wishart Lab | David Wishart | 2021-06-20 | View Spectrum | 1D NMR | 1H NMR Spectrum (1D, 300 MHz, H2O, predicted) | Wishart Lab | Wishart Lab | David Wishart | 2021-06-20 | View Spectrum | 1D NMR | 13C NMR Spectrum (1D, 101 MHz, H2O, predicted) | Wishart Lab | Wishart Lab | David Wishart | 2021-06-20 | View Spectrum | 1D NMR | 1H NMR Spectrum (1D, 400 MHz, H2O, predicted) | Wishart Lab | Wishart Lab | David Wishart | 2021-06-20 | View Spectrum | 1D NMR | 13C NMR Spectrum (1D, 126 MHz, H2O, predicted) | Wishart Lab | Wishart Lab | David Wishart | 2021-06-20 | View Spectrum | 1D NMR | 1H NMR Spectrum (1D, 500 MHz, H2O, predicted) | Wishart Lab | Wishart Lab | David Wishart | 2021-06-20 | View Spectrum | 1D NMR | 13C NMR Spectrum (1D, 151 MHz, H2O, predicted) | Wishart Lab | Wishart Lab | David Wishart | 2021-06-20 | View Spectrum | 1D NMR | 1H NMR Spectrum (1D, 600 MHz, H2O, predicted) | Wishart Lab | Wishart Lab | David Wishart | 2021-06-20 | View Spectrum | 1D NMR | 13C NMR Spectrum (1D, 176 MHz, H2O, predicted) | Wishart Lab | Wishart Lab | David Wishart | 2021-06-20 | View Spectrum | 1D NMR | 1H NMR Spectrum (1D, 700 MHz, H2O, predicted) | Wishart Lab | Wishart Lab | David Wishart | 2021-06-20 | View Spectrum | 1D NMR | 13C NMR Spectrum (1D, 201 MHz, H2O, predicted) | Wishart Lab | Wishart Lab | David Wishart | 2021-06-20 | View Spectrum | 1D NMR | 1H NMR Spectrum (1D, 800 MHz, H2O, predicted) | Wishart Lab | Wishart Lab | David Wishart | 2021-06-20 | View Spectrum | 1D NMR | 13C NMR Spectrum (1D, 226 MHz, H2O, predicted) | Wishart Lab | Wishart Lab | David Wishart | 2021-06-20 | View Spectrum | 1D NMR | 1H NMR Spectrum (1D, 900 MHz, H2O, predicted) | Wishart Lab | Wishart Lab | David Wishart | 2021-06-20 | View Spectrum |
| Chemical Shift Submissions |
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| Not Available | Species |
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Species of Origin | |
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Chemical Taxonomy |
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Description | Belongs to the class of organic compounds known as diterpene lactones. These are diterpenoids containing a lactone moiety. |
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Kingdom | Organic compounds |
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Super Class | Lipids and lipid-like molecules |
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Class | Prenol lipids |
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Sub Class | Terpene lactones |
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Direct Parent | Diterpene lactones |
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Alternative Parents | |
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Substituents | - Diterpene lactone
- Diterpenoid
- Kaurane diterpenoid
- Isobenzofuran
- Delta valerolactone
- Delta_valerolactone
- Dicarboxylic acid or derivatives
- Oxane
- Cyclic alcohol
- Tetrahydrofuran
- Carboxylic acid ester
- Secondary alcohol
- Hemiacetal
- Ketone
- Lactone
- Organoheterocyclic compound
- Carboxylic acid derivative
- Oxacycle
- Organic oxide
- Organic oxygen compound
- Alcohol
- Hydrocarbon derivative
- Carbonyl group
- Organooxygen compound
- Aliphatic heteropolycyclic compound
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Molecular Framework | Aliphatic heteropolycyclic compounds |
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External Descriptors | Not Available |
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Physical Properties |
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State | Not Available |
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Experimental Properties | Property | Value | Reference |
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Melting Point | Not Available | Not Available | Boiling Point | Not Available | Not Available | Water Solubility | Not Available | Not Available | LogP | Not Available | Not Available |
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Predicted Properties | |
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